Search found 2 matches
- Mon Aug 28, 2017 3:13 pm
- Forum: Bader
- Topic: How to find material's bonding strength by Bader charge analysis?
- Replies: 1
- Views: 20833
How to find material's bonding strength by Bader charge analysis?
I am interested to find the Bimetallic material's bonding strenght. I have found convalent and mettalic bonding in Fe4Al13 through elecron localization function and charge density difference method. Now is it possible to calculate bonding strength of this material using bader charge analysis?
- Fri Aug 11, 2017 11:31 am
- Forum: Bader
- Topic: How to perform Bader charge analysis for metallic interface?
- Replies: 0
- Views: 104516
How to perform Bader charge analysis for metallic interface?
I want to calculate charge density difference (CDD) for Al and Fe interface. For the direct calculation of CDD it is necessary to determine charge density of constituent blocks in the same real space points (FFT grid) where the whole system is determined. This requirement implies the calculation of ...